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NCID-ZINC05373597

 MMsINC code: MMs02456776
Type: Neutral
Formula: C10H12N4O4
SMILES:   O1C(CO)C(O)C(O)C1n1ncc2c1ncnc2
InChI:   InChI=1/C10H12N4O4/c15-3-6-7(16)8(17)10(18-6)14-9-5(2-13-14)1-11-4-12-9/h1-2,4,6-8,10,15-17H,3H2/t6-,7+,8-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.23 g/mol  logS: -0.79356  SlogP: -1.4667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122186  Sterimol/B1: 2.92865  Sterimol/B2: 3.04703  Sterimol/B3: 3.52261
  Sterimol/B4: 5.06159  Sterimol/L: 12.3462 
 
 Surface and Volume Properties
  Accessible surface: 433.869  Positive charged surface: 340.375  Negative charged surface: 87.6888  Volume: 213.75
  Hydrophobic surface: 221.524  Hydrophilic surface: 212.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02456777
NCID-ZINC05373597